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Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study
Zhao, Guang-Jiu; Han, Ke-Li; Han KL(韩克利); Han KL(韩克利)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2007-04-05
DOI10.1021/jp068420j
Volume111Issue:13Pages:2469-2474
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordFEMTOSECOND VIBRATIONAL SPECTROSCOPY ; DENSITY-FUNCTIONAL METHODS ; EXCITED-STATE ; PUMP-PROBE ; AB-INITIO ; ELECTRONIC EXCITATION ; SOLVATION DYNAMICS ; ANTHRANILIC ACID ; BONDED COMPLEXES ; CONDENSED-PHASE
AbstractTo study the early time hydrogen-bonding dynamics of chromophore in hydrogen-donating solvents upon photoexcitation, the infrared spectra of the hydrogen-bonded solute-solvent complexes in electronically excited states have been calculated using the time-dependent density functional theory (TDDFT) method. The hydrogen-bonding dynamics in electronically excited states can be widely monitored by the spectral shifts of some characteristic vibrational modes involved in the formation of hydrogen bonds. In this study, we have demonstrated that the intermolecular hydrogen bonds between coumarin 102 (C102) and hydrogen-donating solvents are strengthened in the early time of photoexcitation to the electronically excited state by theoretically monitoring the stretching modes of C = O and H-O groups. This is significantly contrasted with the ultrafast hydrogen bond cleavage taking place within a 200-fs time scale upon electronic excitation, proposed in many femtosecond time-resolved vibrational spectroscopy experiments. The transient hydrogen bond strengthening behaviors in excited states of chromophores in hydrogen-donating solvents, which we have demonstrated here for the first time, may take place widely in many other systems in solution and are very important to explain the fluorescence-quenching phenomena associated with some radiationless deactivation processes, for example, the ultrafast solute-solvent intermolecular electron transfer and the internal conversion process from the fluorescent state to the ground state.
Language英语
URL查看原文
WOS IDWOS:000245259200004
Citation statistics
Cited Times:407[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/98551
Collection中国科学院大连化学物理研究所
Corresponding AuthorHan KL(韩克利); Han KL(韩克利)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Guang-Jiu,Han, Ke-Li,Han KL,et al. Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(13):2469-2474.
APA Zhao, Guang-Jiu,Han, Ke-Li,韩克利,&韩克利.(2007).Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study.JOURNAL OF PHYSICAL CHEMISTRY A,111(13),2469-2474.
MLA Zhao, Guang-Jiu,et al."Early time hydrogen-bonding dynamics of photoexcited coumarin 102 in hydrogen-donating solvents: Theoretical study".JOURNAL OF PHYSICAL CHEMISTRY A 111.13(2007):2469-2474.
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